4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C29H28F2N2O5 — CID 56848120

IUPAC4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1ccc(-c2ccc(F)cc2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1
InChIInChI=1S/C29H28F2N2O5/c1-2-37-23-8-10-24(25-9-5-21(30)16-26(25)31)20(15-23)17-32-13-11-29(12-14-32)18-33(28(36)38-29)22-6-3-19(4-7-22)27(34)35/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,34,35)
InChIKeyVSXCYVYLRZSJRO-UHFFFAOYSA-N
MW522.55 g/mol
LogP5.72
Rot. Bonds7

About 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848120) has the molecular formula C29H28F2N2O5 and a molecular weight of 522.55 g/mol. Its IUPAC name is 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848120
Molecular FormulaC29H28F2N2O5
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1ccc(-c2ccc(F)cc2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1
InChIInChI=1S/C29H28F2N2O5/c1-2-37-23-8-10-24(25-9-5-21(30)16-26(25)31)20(15-23)17-32-13-11-29(12-14-32)18-33(28(36)38-29)22-6-3-19(4-7-22)27(34)35/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,34,35)
InChIKeyVSXCYVYLRZSJRO-UHFFFAOYSA-N
XLogP5.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848120) is 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1ccc(-c2ccc(F)cc2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1.
What is the InChIKey of 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is VSXCYVYLRZSJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5/c1-2-37-23-8-10-24(25-9-5-21(30)16-26(25)31)20(15-23)17-32-13-11-29(12-14-32)18-33(28(36)38-29)22-6-3-19(4-7-22)27(34)35/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,34,35).
What are the key properties of 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 522.55 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[2-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).